(4R)-6-methylsulfanyl-4-(trifluoromethyl)hexan-3-one

C8H13F3OS — CID 166781310

IUPAC(4R)-6-methylsulfanyl-4-(trifluoromethyl)hexan-3-one
SMILESCCC(=O)C(CCSC)C(F)(F)F
InChIInChI=1S/C8H13F3OS/c1-3-7(12)6(4-5-13-2)8(9,10)11/h6H,3-5H2,1-2H3
InChIKeySYEDXTBRXYXVFG-UHFFFAOYSA-N
MW214.25 g/mol
LogP2.90
Rot. Bonds5

About (4R)-6-methylsulfanyl-4-(trifluoromethyl)hexan-3-one

(4R)-6-methylsulfanyl-4-(trifluoromethyl)hexan-3-one (PubChem CID 166781310) has the molecular formula C8H13F3OS and a molecular weight of 214.25 g/mol. Its IUPAC name is (4R)-6-methylsulfanyl-4-(trifluoromethyl)hexan-3-one.

Molecular Properties

Compound Name(4R)-6-methylsulfanyl-4-(trifluoromethyl)hexan-3-one
PubChem CID166781310
Molecular FormulaC8H13F3OS
Molecular Weight214.25 g/mol
Exact Mass214.06
IUPAC Name(4R)-6-methylsulfanyl-4-(trifluoromethyl)hexan-3-one
SMILESCCC(=O)C(CCSC)C(F)(F)F
InChIInChI=1S/C8H13F3OS/c1-3-7(12)6(4-5-13-2)8(9,10)11/h6H,3-5H2,1-2H3
InChIKeySYEDXTBRXYXVFG-UHFFFAOYSA-N
XLogP2.90
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.25
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4R)-6-methylsulfanyl-4-(trifluoromethyl)hexan-3-one?
The IUPAC name of (4R)-6-methylsulfanyl-4-(trifluoromethyl)hexan-3-one (CID 166781310) is (4R)-6-methylsulfanyl-4-(trifluoromethyl)hexan-3-one.
What is the SMILES notation for (4R)-6-methylsulfanyl-4-(trifluoromethyl)hexan-3-one?
The canonical SMILES for (4R)-6-methylsulfanyl-4-(trifluoromethyl)hexan-3-one is CCC(=O)C(CCSC)C(F)(F)F.
What is the InChIKey of (4R)-6-methylsulfanyl-4-(trifluoromethyl)hexan-3-one?
The InChIKey is SYEDXTBRXYXVFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3OS/c1-3-7(12)6(4-5-13-2)8(9,10)11/h6H,3-5H2,1-2H3.
What are the key properties of (4R)-6-methylsulfanyl-4-(trifluoromethyl)hexan-3-one?
(4R)-6-methylsulfanyl-4-(trifluoromethyl)hexan-3-one has a molecular weight of 214.25 g/mol, XLogP of 2.90, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-6-methylsulfanyl-4-(trifluoromethyl)hexan-3-one is sourced from PubChem (CID 166781310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).